1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H22N4O5S — CID 66611331

IUPAC1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-29-19-10-7-17(12-20(19)30-2)25-31(27,28)18-8-5-16(6-9-18)24-21(26)23-14-15-4-3-11-22-13-15/h3-13,25H,14H2,1-2H3,(H2,23,24,26)
InChIKeyKGXRPGMMHSWADZ-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.22
Rot. Bonds8

About 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611331) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611331
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-29-19-10-7-17(12-20(19)30-2)25-31(27,28)18-8-5-16(6-9-18)24-21(26)23-14-15-4-3-11-22-13-15/h3-13,25H,14H2,1-2H3,(H2,23,24,26)
InChIKeyKGXRPGMMHSWADZ-UHFFFAOYSA-N
XLogP3.22
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[2-Methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610094
3-{4-[(5-Fluoro-2-methoxyphenyl)sulfamoyl]phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66610693
3-{4-[(2-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611206
1-[4-[[2-(Difluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 89845328
1-(3,4-Dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 1103367
N-(3,4-dimethoxyphenyl)-N'-[1-(4-pyridinyl)ethyl]urea
CID 2957806
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 5252965
N-(3,4-dimethoxyphenyl)-4-methyl-N-{2-oxo-2-[2-(3-pyridinylmethylene)hydrazino]ethyl}benzenesulfonamide
CID 6876718
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 71655772
2-[Benzenesulfonyl-(3,4-dimethoxy-phenyl)-amino]-N-pyridin-3-yl-acetamide
CID 2280503
N-(3,4-dimethoxyphenyl)-N'-(3-pyridinylmethyl)thiourea
CID 978245
3-{4-[(4-Fluoro-2-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 56929727

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611331) is 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is COc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1OC.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is KGXRPGMMHSWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-29-19-10-7-17(12-20(19)30-2)25-31(27,28)18-8-5-16(6-9-18)24-21(26)23-14-15-4-3-11-22-13-15/h3-13,25H,14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 442.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).